methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate

C41H57FO4 — CID 176587304

IUPACmethyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate
SMILESCCC(C)CC(CC(CC(C)C(=O)OC)(c1ccc(F)cc1)c1ccc(OCCCCCCCCCCO)cc1)c1ccccc1
InChIInChI=1S/C41H57FO4/c1-5-32(2)29-35(34-17-13-12-14-18-34)31-41(30-33(3)40(44)45-4,36-19-23-38(42)24-20-36)37-21-25-39(26-22-37)46-28-16-11-9-7-6-8-10-15-27-43/h12-14,17-26,32-33,35,43H,5-11,15-16,27-31H2,1-4H3
InChIKeyFJEGVMOPGPGEBY-UHFFFAOYSA-N
MW632.90 g/mol
LogP10.41
Rot. Bonds22

About methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate

methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate (PubChem CID 176587304) has the molecular formula C41H57FO4 and a molecular weight of 632.90 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate
PubChem CID176587304
Molecular FormulaC41H57FO4
Molecular Weight632.90 g/mol
Exact Mass632.42
IUPAC Namemethyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate
SMILESCCC(C)CC(CC(CC(C)C(=O)OC)(c1ccc(F)cc1)c1ccc(OCCCCCCCCCCO)cc1)c1ccccc1
InChIInChI=1S/C41H57FO4/c1-5-32(2)29-35(34-17-13-12-14-18-34)31-41(30-33(3)40(44)45-4,36-19-23-38(42)24-20-36)37-21-25-39(26-22-37)46-28-16-11-9-7-6-8-10-15-27-43/h12-14,17-26,32-33,35,43H,5-11,15-16,27-31H2,1-4H3
InChIKeyFJEGVMOPGPGEBY-UHFFFAOYSA-N
XLogP10.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.90
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate with MolForge

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Related Compounds

methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
CID 176587316
methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
CID 176587327
3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol
CID 122498783
5-O-ethyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;methane;decakis(2-methoxyethanol);methyl 2,8-dimethyl-4,4,6-triphenyldecanoate;pentakis(propan-2-ol);titanium
CID 161400095
5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
CID 158276501
methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate
CID 170659344
4-hydroxybutyl 4-(4-methoxyphenyl)-2-methylhexanoate
CID 23522371
(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene
CID 158429198
2-(1-aminoethyl)-5-[4-(4-fluorophenoxy)phenoxy]pentanoic acid
CID 67722892
methyl 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60681956
2-(dimethylamino)-N-[3-(4-fluorophenoxy)propyl]-2-phenylacetamide
CID 110627301
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate?
The IUPAC name of methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate (CID 176587304) is methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate is CCC(C)CC(CC(CC(C)C(=O)OC)(c1ccc(F)cc1)c1ccc(OCCCCCCCCCCO)cc1)c1ccccc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate?
The InChIKey is FJEGVMOPGPGEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57FO4/c1-5-32(2)29-35(34-17-13-12-14-18-34)31-41(30-33(3)40(44)45-4,36-19-23-38(42)24-20-36)37-21-25-39(26-22-37)46-28-16-11-9-7-6-8-10-15-27-43/h12-14,17-26,32-33,35,43H,5-11,15-16,27-31H2,1-4H3.
What are the key properties of methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate?
methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate has a molecular weight of 632.90 g/mol, XLogP of 10.41, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate is sourced from PubChem (CID 176587304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).